Chlorine in PDB 5up0: Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One)
Enzymatic activity of Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One)
All present enzymatic activity of Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One):
3.1.4.17;
3.1.4.17;
Protein crystallography data
The structure of Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One), PDB code: 5up0
was solved by
E.P.Cedervall,
C.K.Allerston,
R.Xu,
V.Sridhar,
R.Barker,
K.Aertgeerts,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 61.79 / 2.04 |
| Space group | P 43 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 87.381, 87.381, 135.088, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 19.7 / 22.6 |
Other elements in 5up0:
The structure of Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One) also contains other interesting chemical elements:
| Magnesium | (Mg) | 1 atom |
| Zinc | (Zn) | 1 atom |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One)
(pdb code 5up0). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One), PDB code: 5up0:
In total only one binding site of Chlorine was determined in the Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One), PDB code: 5up0:
Chlorine binding site 1 out of 1 in 5up0
Go back to
Chlorine Binding Sites List in 5up0
Chlorine binding site 1 out
of 1 in the Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Crystal Structure of Human PDE1B Catalytic Domain in Complex with Inhibitor 3 (6-(4-Chlorobenzyl)-8,9,10,11-Tetrahydrobenzo[4, 5]Thieno[3,2-E][1,2,4]Triazolo[1,5-C]Pyrimidin-5(6H)-One) within 5.0Å range:
|
Reference:
B.Dyck,
B.Branstetter,
T.Gharbaoui,
A.R.Hudson,
J.G.Breitenbucher,
L.Gomez,
I.Botrous,
T.Marrone,
R.Barido,
C.K.Allerston,
E.P.Cedervall,
R.Xu,
V.Sridhar,
R.Barker,
K.Aertgeerts,
K.Schmelzer,
D.Neul,
D.Lee,
M.E.Massari,
C.B.Andersen,
K.Sebring,
X.Zhou,
R.Petroski,
J.Limberis,
M.Augustin,
L.E.Chun,
T.E.Edwards,
M.Peters,
A.Tabatabaei.
Discovery of Selective Phosphodiesterase 1 Inhibitors with Memory Enhancing Properties. J. Med. Chem. V. 60 3472 2017.
ISSN: ISSN 1520-4804
PubMed: 28406621
DOI: 10.1021/ACS.JMEDCHEM.7B00302
Page generated: Fri Jul 26 18:14:01 2024
ISSN: ISSN 1520-4804
PubMed: 28406621
DOI: 10.1021/ACS.JMEDCHEM.7B00302
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